LAMMPS (31 Jul 2019)
  using 1 OpenMP thread(s) per MPI task
# Initialization
units           metal
boundary        p p p
atom_style      full
processors      * * 1     # domain decomposition over x and y

# System and atom definition
# we use different molecule ids for each layer of hBN
# so that inter- and intra-layer
# interactions can be specified separately

read_data       Bi_gr_AB_stack_2L_noH.data
  orthogonal box = (0 0 0) to (42.6 41.8117 100)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  1360 atoms
  0 = max # of 1-2 neighbors
  0 = max # of 1-3 neighbors
  0 = max # of 1-4 neighbors
  1 = max # of special neighbors
  special bonds CPU = 0.000290871 secs
  read_data CPU = 0.00159073 secs
mass            1 12.0107   # carbon mass (g/mole) | membrane
mass            2 12.0107   # carbon mass (g/mole) | adsorbate
# Separate atom groups
group		layer1 molecule 1
680 atoms in group layer1
group		layer2 molecule 2
680 atoms in group layer2

######################## Potential defition ########################
pair_style  hybrid/overlay  rebo  ilp/graphene/hbn 16.0
####################################################################
pair_coeff  * * rebo               CH.rebo   C  C  # chemical
Reading potential file CH.rebo with DATE: 2018-7-3
pair_coeff  * * ilp/graphene/hbn   BNCH.ILP  C  C  # long range
####################################################################
# Neighbor update settings
neighbor        2.0 bin
neigh_modify    every 1
neigh_modify    delay 0
neigh_modify    check yes

#### Simulation settings ####
timestep	0.001
velocity	all create 300.0 12345

compute   	0 all pair rebo
compute  	1 all pair ilp/graphene/hbn
variable  	REBO  equal c_0     # REBO energy
variable  	ILP   equal c_1     # total interlayer energy
variable  	Evdw  equal c_1[1]  # attractive energy
variable 	Erep  equal c_1[2]  # repulsive  energy

############################

# Output
thermo          100
thermo_style    custom step etotal pe ke v_REBO v_ILP v_Erep v_Evdw temp
thermo_modify   lost warn

###### Run molecular dynamics ######
fix       	thermostat all nve
run 	  	1000
Neighbor list info ...
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 18
  ghost atom cutoff = 18
  binsize = 9, bins = 5 5 12
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair rebo, perpetual
      attributes: full, newton on, ghost
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
  (2) pair ilp/graphene/hbn, perpetual, copy from (1)
      attributes: full, newton on, ghost
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 17.21 | 17.21 | 17.21 Mbytes
Step TotEng PotEng KinEng v_REBO v_ILP v_Erep v_Evdw Temp 
       0   -10037.285   -10089.985    52.699361   -10057.189   -32.795185    43.640104   -76.435288          300 
     100   -10037.034   -10064.765     27.73131   -10032.181    -32.58421    34.730868   -67.315078    157.86516 
     200   -10036.963   -10061.144     24.18111   -10028.856   -32.288132    28.179936   -60.468068    137.65505 
     300   -10037.003     -10063.5    26.496726   -10030.823   -32.677105    34.923849   -67.600954    150.83708 
     400   -10037.032   -10064.389    27.356526   -10031.853   -32.535415    44.242347   -76.777762    155.73164 
     500   -10037.023   -10064.114    27.090279   -10031.431   -32.682418    37.229232    -69.91165    154.21598 
     600   -10037.003   -10063.657    26.653718   -10031.327   -32.329664    28.509073   -60.838737    151.73078 
     700   -10037.004    -10063.35    26.345697   -10030.801   -32.549231    32.564686   -65.113917    149.97732 
     800   -10037.025   -10064.219    27.194765   -10031.766   -32.453653    43.381557    -75.83521    154.81078 
     900   -10037.028   -10064.668    27.639127   -10032.167   -32.500121     39.99345   -72.493571    157.34039 
    1000   -10037.003   -10063.662    26.658825   -10031.337   -32.325053    29.573578   -61.898631    151.75986 
Loop time of 149.887 on 1 procs for 1000 steps with 1360 atoms

Performance: 0.576 ns/day, 41.635 hours/ns, 6.672 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 149.75     | 149.75     | 149.75     |   0.0 | 99.91
Bond    | 0.00024772 | 0.00024772 | 0.00024772 |   0.0 |  0.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086328   | 0.086328   | 0.086328   |   0.0 |  0.06
Output  | 0.00036383 | 0.00036383 | 0.00036383 |   0.0 |  0.00
Modify  | 0.028636   | 0.028636   | 0.028636   |   0.0 |  0.02
Other   |            | 0.01708    |            |       |  0.01

Nlocal:    1360 ave 1360 max 1360 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7964 ave 7964 max 7964 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.037e+06 ave 1.037e+06 max 1.037e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1037000
Ave neighs/atom = 762.5
Ave special neighs/atom = 0
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:02:30
